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Calculated singlet - triplet Gaps for BeN+ (Beryllium mononitride cation)

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Vibrational zero-point energy (zpe) has not been included. Click on an entry for details including zpe.
singlet - triplet gaps in kJ mol-1.
Negative values indicate that the triplet state has a lower energy than the singlet state.
Methods with predefined basis sets
composite G2 -145
G3 -155
G3B3 -154
G4 -150
CBS-Q -149

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -378 -303 -303 -305 -238 -238 -238 -238 -238 -238   -271 -238 -238 -238 -240 -238 -238 -238
density functional LSDA -190 -180 -180 -181 -178 -178 -177 -176 -176 -177   -177 -178 -175   -178 -175    
BLYP -185 -174 -174 -175 -175 -175 -173 -172 -172 -175   -173 -174 -172     -172    
B1B95 -208 -186 -186 -187 -185 -185 -184 -183 -183 -184   -184 -184 -183   -185 -182    
B3LYP -193 -178 -178 -179 -179 -179 -177 -176 -176 -178   -178 -178   -176 -178 -176 -176  
B3LYPultrafine   -178     -179 -179 -177 -176       -178 -178 -176   -178 -176    
B3PW91 -207 -192 -192 -193 -193 -193 -192 -191 -191 -193   -192 -192 -191          
mPW1PW91 -213 -195 -195 -197 -197 -197 -196 -195 -195 -197   -197 -197 -196   -197 -196    
M06-2X -205 -179 -179 -178   -174 -173 -172 -172 -172   -172 -173 -171   -174 -171    
PBEPBE -201 -189 -189 -190 -190 -190 -189 -188 -188 -191   -189 -190 -188   -190 -188    
PBEPBEultrafine   -189     -190 -190 -189 -188       -189 -190 -188   -190 -188    
PBE1PBE -214 -196 -196 -197 -197 -197 -196 -195 -195 -197   -197 -197 -196   -198 -196    
HSEh1PBE -214 -196 -196 -197 -197 -197 -196 -195 -195 -197   -197 -197 -196   -197 -195    
TPSSh   -197 -197 -197 -200 -200 -199 -198       -199 -199 -199   -200 -199    
wB97X-D     -180   -179   -178   -178     -179 -178 -178     -178    
B97D3   -191     -189   -188   -187   -187 -189   -189     -189    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -251 -172 -172 -170 -191 -191 -191 -189 -189 -185   -191 -191 -183 -178 -191 -181 -177  
MP2=FULL -251 -172 -172 -170 -191 -191 -190 -189 -189 -184   -191 -191 -182 -178 -191 -181 -177  
MP3         -184   -184         -185 -184 -176          
MP3=FULL         -184   -183         -185 -184 -175          
MP4         -177       -176     -178 -178 -169   -178 -168    
MP4=FULL         -177       -175       -178 -169   -178 -167    
B2PLYP -195 -180 -180 -180 -180 -180 -180 -178 -178 -178   -180 -180 -177   -180 -176    
B2PLYP=FULL -195   -179 -180   -180   -178 -178 -178   -180 -180 -176   -180 -176    
Configuration interaction CID   -165 -165 -163 -179     -178                      
CISD   -160 -160 -174 -181     -180                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -178 -178 -178 -171 -171 -171 -170 -170 -164   -175 -172 -164   -172 -162    
QCISD(T)         -164             -166 -165 -156   -165 -154    
QCISD(T)=FULL         -164   -164           -165 -155 -151 -164 -153 -151  
QCISD(TQ)         -163   -163           -160 -154 -150 -165 -152 -149  
QCISD(TQ)=FULL         -163   -162           -163 -153 -150 -164 -151 -149  
Coupled Cluster CCD   -155 -155 -152 -168 -168 -168 -168 -168 -161   -171 -168 -161   -169 -160    
CCSD         -170         -163   -175 -171 -163 -159 -172 -162 -159  
CCSD=FULL         -170         -162   -175 -171 -162 -159 -171 -161 -159  
CCSD(T)         -163             -165 -164 -155 -151 -164 -154 -150  
CCSD(T)=FULL         -163             -165 -163 -154 -151 -163 -153 -150  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -305 -237 -315 -240 -314 -316     -240
density functional B3LYP -181 -180 -181 -181 -181 -181     -178
PBEPBE                 -190
Moller Plesset perturbation MP2 -176 -191 -173 -190 -175 -175     -185
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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